hi, pang
One paper of Duan Yong may helps .
T. Wang and Y. Duan (2007) "Chromophore Channeling in the G-Protein Coupled Receptor Rhodopsin", J. Am. Chem. Soc. (Communication), 129(22), 6970-6971
Please Check support information of this paper.
Best,
==========================================
Chang G. JI
Institute of Theoretical and Computational Chemistry
Department of Chemistry
Nanjing University
Nanjing 210093
P.R.China
2009-06-02
cgji
发件人： xueqin pang
发送时间： 2009-06-02 08:36:27
收件人： amber mail list; FyD
抄送：
主题： [AMBER] how to choose different comformations for RESP
Hello everyone,
Thanks very much for your reply on the partial charge calculation of lipid membrane.
I intend to get the partial charges with RESP after optimization with Gauss. However the output of Gauss for the lipid (dppc) differs a lot from the input conformation which is one molecular of the pre-stabled lipid membrane (I intend to attach the file behind but failed).
So I want to ask: which file should I use in RESP, the input (one of the lipid molecular in a equilibrated lipid membrane) or the output (optimization of the input HF/6-31G*)?
What is more I get the partial charges of both the input and output confirmations of dppc with AM1-BCC, which is of cause a little different between them. Again I am wondering which one to use in my MD stimulation.
Thanks again
========================================================
Pang Xueqin
State Key Laboratory of Molecular Reaction Dynamics
Dalian Institute of Chemical Physics
Chinese Academy of Sciences.
Tel: +86-411-84379352 Fax: +86-411-84675584
http://www.english.dicp.ac.cn/
========================================================
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Received on Tue Jun 02 2009 - 01:15:00 PDT
